Multi-fidelity Bayesian optimization of covalent organic frameworks for xenon/krypton separations-Reference-Cited by-同舟云学术

Multi-fidelity Bayesian optimization of covalent organic frameworks for xenon/krypton separations

Published:2023 Issue:6 Volume:2 Page:1937-1956
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Gantzler Nickolas¹,Deshwal Aryan²,Doppa Janardhan Rao²,Simon Cory M.³^ORCID

Affiliation:

1. Department of Physics, Oregon State University, Corvallis, OR, USA

2. School of Electrical Engineering and Computer Science, Washington State University, Pullman, WA, USA

3. School of Chemical, Biological, and Environmental Engineering, Oregon State University, Corvallis, OR, USA

Abstract

We employ multi-fidelity Bayesian optimization to search a large candidate set of covalent organic frameworks (COFs) for the one with the largest [simulated] equilibrium adsorptive selectivity for xenon (Xe) over krypton (Kr) at room temperature.

Funder

Defense Threat Reduction Agency

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DD/D3DD00117B

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